6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C₂₆H₂₆Br₃N₃O₃ — CID 126343005

About 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126343005) has the molecular formula C₂₆H₂₆Br₃N₃O₃ and a molecular weight of 668.22 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126343005
• Molecular Formula: C₂₆H₂₆Br₃N₃O₃
• Molecular Weight: 668.22 g/mol
• Exact Mass: 664.95
• IUPAC Name: 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c1Br
• InChI: InChI=1S/C26H26Br3N3O3/c1-3-12-35-24-21(34-4-2)13-17(22(28)23(24)29)15-30-32-25(16-8-6-5-7-9-16)31-20-11-10-18(27)14-19(20)26(32)33/h3,10-11,13-16H,1,4-9,12H2,2H3
• InChIKey: VCRSYIWDSCPAOH-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.22
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126343005) is 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c1Br.

What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is VCRSYIWDSCPAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br3N3O3/c1-3-12-35-24-21(34-4-2)13-17(22(28)23(24)29)15-30-32-25(16-8-6-5-7-9-16)31-20-11-10-18(27)14-19(20)26(32)33/h3,10-11,13-16H,1,4-9,12H2,2H3.

What are the key properties of 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 668.22 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126343005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126343005 — identifiers, structure, computed properties (public domain)

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